Task 38584236

Name	JNK1_A24_A14_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2962_2
Workunit	31545204
Created	16 Dec 2025, 16:51:29 UTC
Sent	16 Dec 2025, 16:51:33 UTC
Report deadline	21 Dec 2025, 16:51:33 UTC
Received	17 Dec 2025, 16:53:38 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	647288
Run time	13 hours 0 min 57 sec
CPU time	6 hours 59 min 1 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	57,425.87 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	750.53 MB
Peak swap size	10.05 GB
Peak disk usage	3.11 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
17:52:24 (27816): wrapper (7.9.26016): starting
17:52:24 (27816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14_equil.pdb
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14_mdlambda.pdb
QB_A24_A14_min.pdb
QB_A24_A14_npt.pdb
QB_A24_A14_out_merged_nowater.pdb
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
QB_A24_A14_therm.pdb
run.bat
run.sh
17:52:25 (27816): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:52:25 (27816): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\24\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\24\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835436} normal block at 0x0000026135BADE20, 8 bytes long.
 Data: <   5a   > 00 00 F7 35 61 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000026135B9D560, 1080 bytes long.
 Data: < ]              > 18 5D 00 00 CD CD CD CD F8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026135BA06D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:30:00 (23440): wrapper (7.9.26016): starting
08:30:00 (23440): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\24\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1783} normal block at 0x0000025F86DD4440, 8 bytes long.
 Data: <    _   > 00 00 D4 86 5F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000025F86DD5820, 1080 bytes long.
 Data: < (      \       > 1C 28 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>